2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide

C13H15NO3S — CID 114231350

IUPAC2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(N)=O)cc1C#CCO
InChIInChI=1S/C13H15NO3S/c1-17-12-5-4-10(8-18-9-13(14)16)7-11(12)3-2-6-15/h4-5,7,15H,6,8-9H2,1H3,(H2,14,16)
InChIKeyORTNYFDSCMHLMN-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.76
Rot. Bonds5

About 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide

2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide (PubChem CID 114231350) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
PubChem CID114231350
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(N)=O)cc1C#CCO
InChIInChI=1S/C13H15NO3S/c1-17-12-5-4-10(8-18-9-13(14)16)7-11(12)3-2-6-15/h4-5,7,15H,6,8-9H2,1H3,(H2,14,16)
InChIKeyORTNYFDSCMHLMN-UHFFFAOYSA-N
XLogP0.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 63120155
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 62404649
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
N-(2-amino-2-oxoethyl)-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 103103830
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide?
The IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide (CID 114231350) is 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide.
What is the SMILES notation for 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide?
The canonical SMILES for 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide is COc1ccc(CSCC(N)=O)cc1C#CCO.
What is the InChIKey of 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide?
The InChIKey is ORTNYFDSCMHLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-12-5-4-10(8-18-9-13(14)16)7-11(12)3-2-6-15/h4-5,7,15H,6,8-9H2,1H3,(H2,14,16).
What are the key properties of 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide?
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide has a molecular weight of 265.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide is sourced from PubChem (CID 114231350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).